methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate

C28H31N3O6S — CID 70133896

IUPACmethyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
SMILESCCN(Cc1ccncc1)C(=O)/C=C/c1cc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)OC)c1
InChIInChI=1S/C28H31N3O6S/c1-6-31(19-21-13-15-29-16-14-21)26(32)12-7-22-17-20(2)27(25(18-22)28(33)37-5)30(3)38(34,35)24-10-8-23(36-4)9-11-24/h7-18H,6,19H2,1-5H3/b12-7+
InChIKeyFXMMVDXJTRSPMS-KPKJPENVSA-N
MW537.64 g/mol
LogP4.07
Rot. Bonds10

About methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate

methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate (PubChem CID 70133896) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
PubChem CID70133896
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Namemethyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
SMILESCCN(Cc1ccncc1)C(=O)/C=C/c1cc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)OC)c1
InChIInChI=1S/C28H31N3O6S/c1-6-31(19-21-13-15-29-16-14-21)26(32)12-7-22-17-20(2)27(25(18-22)28(33)37-5)30(3)38(34,35)24-10-8-23(36-4)9-11-24/h7-18H,6,19H2,1-5H3/b12-7+
InChIKeyFXMMVDXJTRSPMS-KPKJPENVSA-N
XLogP4.07
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate with MolForge

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Related Compounds

methyl 2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 70052990
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 73399082
methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate
CID 70055239
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 61008451
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792703
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55594335
methyl 5-ethyl-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 54295788
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 101161784

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate?
The IUPAC name of methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate (CID 70133896) is methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate is CCN(Cc1ccncc1)C(=O)/C=C/c1cc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate?
The InChIKey is FXMMVDXJTRSPMS-KPKJPENVSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-6-31(19-21-13-15-29-16-14-21)26(32)12-7-22-17-20(2)27(25(18-22)28(33)37-5)30(3)38(34,35)24-10-8-23(36-4)9-11-24/h7-18H,6,19H2,1-5H3/b12-7+.
What are the key properties of methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate?
methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate has a molecular weight of 537.64 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxoprop-1-enyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate is sourced from PubChem (CID 70133896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).